Charge-transfer effects in graphite intercalates:Ab initiocalculations and neutron-diffraction experiment
- 13 April 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 58 (15), 1528-1531
- https://doi.org/10.1103/physrevlett.58.1528
Abstract
First-principles, total-energy electronic structure calculations have been used to study the effects of charge transfer in graphite intercalation compounds. Together with an in situ diffraction study on graphite undergoing intercalation with sulphuric acid, the results strongly support the idea of a universal relationship between charge transfer and the C—C bond length.Keywords
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